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Compound Detail

CHEMBL23960

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Nc1nc(N)c2c(CNc3ccccc3-c3ccccc3)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23960
Phase Preclinical
Structure Type MOL
InChI Key PAKCUGXRBKIEAD-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.67
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O
MW 331.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 14 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 IC50 5.11 5.11 7700.0 3
Dihydrofolate reductase
CHEMBL2364669
 IC50 5.11 5.11 7700.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.34 4.34 45394.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 7700.0 nM 5.11 Inhibitory activity against dihydrofolate reductase from pneumocystis carinii 9548816
Dihydrofolate reductase IC50 = 7700.0 nM 5.11 In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. 11754594
Dihydrofolate reductase IC50 = 7700.0 nM 5.11 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7709.03 nM 5.11 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 45400.0 nM 4.34 Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii 9548816
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 45400.0 nM 4.34 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 45394.16 nM 4.34 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 45400.0 nM 4.34 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 45708.82 nM 4.34 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9548816 10.1021/jm970537w Dihydrofolate reductase 2
11754594 10.1021/jm010407u Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1
9548816 10.1021/jm970537w Dihydrofolate reductase; P. carinii vs rat 1
9548816 10.1021/jm970537w Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine